ChemSpider 2D Image | {[(6S,6aS,7aS,11aS,12aS)-6-Methyl-6-(4-methyl-3-penten-1-yl)-9-{[(2-methyl-2-propanyl)oxy]carbonyl}-6a,7a,8,9,10,11,11a,12a-octahydro-6H,7H-chromeno[3',4':5,6]pyrano[3,2-c]pyridin-4-yl]oxy}acetic acid | C29H41NO7

{[(6S,6aS,7aS,11aS,12aS)-6-Methyl-6-(4-methyl-3-penten-1-yl)-9-{[(2-methyl-2-propanyl)oxy]carbonyl}-6a,7a,8,9,10,11,11a,12a-octahydro-6H,7H-chromeno[3',4':5,6]pyrano[3,2-c]pyridin-4-yl]oxy}acetic acid

  • Molecular FormulaC29H41NO7
  • Average mass515.638 Da
  • Monoisotopic mass515.288330 Da
  • ChemSpider ID60574761

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{[(6S,6aS,7aS,11aS,12aS)-6-Methyl-6-(4-methyl-3-penten-1-yl)-9-{[(2-methyl-2-propanyl)oxy]carbonyl}-6a,7a,8,9,10,11,11a,12a-octahydro-6H,7H-chromeno[3',4':5,6]pyrano[3,2-c]pyridin-4-yl]oxy}acetic acid [ACD/IUPAC Name]
{[(6S,6aS,7aS,11aS,12aS)-6-Methyl-6-(4-methyl-3-penten-1-yl)-9-{[(2-methyl-2-propanyl)oxy]carbonyl}-6a,7a,8,9,10,11,11a,12a-octahydro-6H,7H-chromeno[3',4':5,6]pyrano[3,2-c]pyridin-4-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
6H,7H-[1]Benzopyrano[3',4':5,6]pyrano[3,2-c]pyridine-9(8H)-carboxylic acid, 4-(carboxymethoxy)-6a,7a,10,11,11a,12a-hexahydro-6-methyl-6-(4-methyl-3-penten-1-yl)-, 9-(1,1-dimethylethyl) ester, (6S,6aS, 7aS,11aS,12aS)- [ACD/Index Name]
Acide {[(6S,6aS,7aS,11aS,12aS)-6-méthyl-6-(4-méthyl-3-pentén-1-yl)-9-{[(2-méthyl-2-propanyl)oxy]carbonyl}-6a,7a,8,9,10,11,11a,12a-octahydro-6H,7H-chroméno[3',4':5,6]pyrano[3,2-c]pyridin-4-yl]oxy}acéti que [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 614.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.3±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 139.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 97.09
ACD/KOC (pH 5.5): 205.11
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 9.69
Polar Surface Area: 95 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 451.1±3.0 cm3

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